ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C31H45N3O7 — CID 53241370

About ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 53241370) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• PubChem CID: 53241370
• Molecular Formula: C31H45N3O7
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.33
• IUPAC Name: ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C31H45N3O7/c1-2-41-27(35)19-32-31(39)28(36)26(21-40-20-23-14-8-4-9-15-23)34-30(38)25(18-22-12-6-3-7-13-22)33-29(37)24-16-10-5-11-17-24/h4,8-9,14-15,22,24-26H,2-3,5-7,10-13,16-21H2,1H3,(H,32,39)(H,33,37)(H,34,38)/t25-,26-/m0/s1
• InChIKey: LKPSWVXENATTMB-UIOOFZCWSA-N
• XLogP: 2.97
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 53241370) is ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1.

What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The InChIKey is LKPSWVXENATTMB-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H45N3O7/c1-2-41-27(35)19-32-31(39)28(36)26(21-40-20-23-14-8-4-9-15-23)34-30(38)25(18-22-12-6-3-7-13-22)33-29(37)24-16-10-5-11-17-24/h4,8-9,14-15,22,24-26H,2-3,5-7,10-13,16-21H2,1H3,(H,32,39)(H,33,37)(H,34,38)/t25-,26-/m0/s1.

What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 571.72 g/mol, XLogP of 2.97, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 53241370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).